N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

C20H19ClF4N6O5 — CID 154642344

IUPACN-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)ccnc3OC)cc2F)c1=O
InChIInChI=1S/C20H19ClF4N6O5/c1-4-30-13(8-32)29-31(19(30)34)15-12(22)7-10(17(28-15)36-9(2)20(23,24)25)16(33)27-14-11(21)5-6-26-18(14)35-3/h5-7,9,32H,4,8H2,1-3H3,(H,27,33)/t9-/m0/s1
InChIKeyRXRAROJUWYMHQM-VIFPVBQESA-N
MW534.85 g/mol
LogP2.72
Rot. Bonds8

About N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642344) has the molecular formula C20H19ClF4N6O5 and a molecular weight of 534.85 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
PubChem CID154642344
Molecular FormulaC20H19ClF4N6O5
Molecular Weight534.85 g/mol
Exact Mass534.10
IUPAC NameN-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)ccnc3OC)cc2F)c1=O
InChIInChI=1S/C20H19ClF4N6O5/c1-4-30-13(8-32)29-31(19(30)34)15-12(22)7-10(17(28-15)36-9(2)20(23,24)25)16(33)27-14-11(21)5-6-26-18(14)35-3/h5-7,9,32H,4,8H2,1-3H3,(H,27,33)/t9-/m0/s1
InChIKeyRXRAROJUWYMHQM-VIFPVBQESA-N
XLogP2.72
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.85
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642344) is N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)ccnc3OC)cc2F)c1=O.
What is the InChIKey of N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is RXRAROJUWYMHQM-VIFPVBQESA-N. The full InChI is InChI=1S/C20H19ClF4N6O5/c1-4-30-13(8-32)29-31(19(30)34)15-12(22)7-10(17(28-15)36-9(2)20(23,24)25)16(33)27-14-11(21)5-6-26-18(14)35-3/h5-7,9,32H,4,8H2,1-3H3,(H,27,33)/t9-/m0/s1.
What are the key properties of N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 534.85 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).